Mrv1572004261610562D          

 67 66  0  0  1  0            999 V2000
   29.3012    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9835    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1591    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1591    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6335    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7289    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    9.2072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.7289    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6960    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    8.6033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.0144    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710    7.7783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    1.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447   -0.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    2.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881    1.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447    2.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736    4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302    3.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723    4.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 40  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47  3  1  0  0  0  0
 47  4  1  0  0  0  0
 47  5  1  0  0  0  0
 47 40  1  0  0  0  0
 48 45  2  0  0  0  0
 49 46  2  0  0  0  0
 52 42  1  0  0  0  0
 52 45  1  0  0  0  0
 53 41  1  0  0  0  0
 54 43  1  0  0  0  0
 44 55  1  6  0  0  0
 55 46  1  0  0  0  0
 56 50  2  0  0  0  0
 56 51  1  0  0  0  0
 56 53  1  0  0  0  0
 56 54  1  0  0  0  0
 57  8  1  0  0  0  0
 58 10  1  0  0  0  0
 59 14  1  0  0  0  0
 60 16  1  0  0  0  0
 61 20  1  0  0  0  0
 62 22  1  0  0  0  0
 63 25  1  0  0  0  0
 64 26  1  0  0  0  0
 65 30  1  0  0  0  0
 66 32  1  0  0  0  0
 44 67  1  6  0  0  0
M  CHG  2  47   1  51  -1
M  END
> <DATABASE_ID>
CHEM037817

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,44H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-43H2,1-5H3/b10-8+,16-14+,22-20+,26-25+,32-30+/t44-/m1/s1

> <INCHI_KEY>
JKDOKILDEIEPFZ-LWXSDROLSA-N

> <FORMULA>
C46H82NO8P

> <MOLECULAR_WEIGHT>
808.135

> <EXACT_MASS>
807.577805602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.09320683651761

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
8.971600085861589

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
249.05410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)

$$$$